MMsINC Database Search


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MMsINC code: MMs03000161

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O=C(C(C)(C)C)CC(C)c1ccccc1

InChI:

InChI=1/C14H20O/c1-11(10-13(15)14(2,3)4)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1014 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -2.76107	SlogP: 3.7954	Reactive groups: 1

Topological Properties
Globularity: 0.153291	Sterimol/B1: 2.22532	Sterimol/B2: 2.72598	Sterimol/B3: 4.44193
Sterimol/B4: 5.59903	Sterimol/L: 13.5913

Surface and Volume Properties
Accessible surface: 450.585	Positive charged surface: 283.474	Negative charged surface: 167.111	Volume: 232.25
Hydrophobic surface: 364.796	Hydrophilic surface: 85.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.